Gaussian 09 GINC-KIMIK2020 CBGUSER 000241842 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 230.1133999999999 0 1 AuxInfo=1/0/N:9,10,13,14,15,12,17,11,16,7,8,6,1,2,5,3,4/E:(1,2)(3,4)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,15.1,16.1,17.1/rA:30OOO1O1O1NNNCCC3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s3s6;s7s11;s1s9;s2s10;s12;s4s7s8;s5s8s15;s9;s9;s10;s10;s13;s13;s14;s14;s7;s15;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6729.inp" -scrdir="/scratch/" chk=000241842.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000241842 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 13 29 14 30 11 16 17 9 10 11 12 16 26 16 17 28 13 18 19 14 20 21 12 15 22 23 24 25 17 27 1.4248 0.996 1.427 0.9804 1.2218 1.2111 1.2084 1.4905 1.4794 1.384 1.3955 1.44 1.027 1.4079 1.4469 1.0321 1.541 1.12 1.1106 1.5437 1.1125 1.1171 1.5233 1.3542 1.108 1.1048 1.1083 1.1028 1.4608 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 13 14 9 9 10 12 12 16 16 16 17 6 6 6 13 13 18 6 6 6 14 14 20 3 3 6 7 7 11 1 1 1 9 9 22 2 2 2 10 10 24 12 12 17 4 4 7 5 5 8 1 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 29 30 10 11 11 16 26 26 17 28 28 13 18 19 18 19 19 14 20 21 20 21 21 6 12 12 11 15 15 9 22 23 22 23 23 10 24 25 24 25 25 17 27 27 7 8 8 8 15 15 110.3339 110.9515 117.4898 118.6701 123.8327 121.5618 120.7196 117.0432 124.951 117.0024 118.0108 112.0461 109.1372 109.3866 108.4666 110.9999 106.6373 110.9469 111.0474 109.8127 110.7211 109.0347 105.0997 122.3473 120.0758 117.5705 115.5671 121.7331 122.6866 110.4412 102.9248 109.6206 111.4463 112.6073 109.3622 108.4686 103.171 110.7404 112.0714 112.5268 109.4694 121.8025 122.8187 115.3539 119.8217 124.6945 115.4649 117.207 128.3644 114.4214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 29 29 29 30 30 30 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 16 16 26 26 12 12 26 26 17 17 28 28 16 16 28 28 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 3 3 6 6 7 7 11 11 12 12 27 27 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 17 17 17 17 9 22 23 10 24 25 13 18 19 13 18 19 14 20 21 14 20 21 3 12 3 12 11 15 11 15 4 8 4 8 4 7 4 7 5 15 5 15 1 22 23 1 22 23 1 22 23 2 24 25 2 24 25 2 24 25 7 15 7 15 17 27 17 27 5 8 5 8 57.6084 176.6783 -67.0305 76.3019 -164.684 -47.642 -108.8941 130.9565 14.6363 72.0598 -48.0896 -164.4097 -90.6111 145.7989 29.9932 88.3813 -35.2088 -151.0144 -1.4885 177.5913 179.5302 -1.3899 -176.1967 2.5131 -5.8945 172.8153 178.6203 -2.8842 7.9776 -173.5269 -179.2397 2.3478 -1.4659 -179.8784 179.6083 -1.2863 1.855 -179.0396 -100.7977 145.4444 22.1167 19.7417 -94.0162 142.6561 136.5829 22.825 -100.5027 165.8576 52.6134 -71.2728 -70.3656 176.3902 52.504 44.7937 -68.4504 167.6634 74.8565 -103.8397 -104.2453 77.0586 -1.3446 -179.4452 177.2725 -0.8281 179.6681 0.6829 -2.0982 178.9165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 158 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42591 LenC2= 7418 LenP2D= 24551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.87D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00242 0.00475 0.00589 0.00681 0.01113 0.01176 0.01291 0.01308 0.01331 0.01404 0.01494 0.01529 0.01897 0.01954 0.02133 0.02375 0.02790 0.04189 0.04227 0.04943 0.04972 0.05171 0.05410 0.05676 0.05773 0.06116 0.09318 0.09706 0.11524 0.11675 0.12782 0.13307 0.13760 0.14565 0.14925 0.15602 0.15973 0.16243 0.18545 0.21716 0.21908 0.22248 0.22672 0.23145 0.23545 0.23792 0.23999 0.24083 0.24929 0.25416 0.25784 0.28131 0.28635 0.29701 0.31637 0.31853 0.31930 0.32578 0.32745 0.32791 0.32874 0.33134 0.33351 0.33950 0.34577 0.34998 0.35586 0.38081 0.38964 0.41691 0.42532 0.42837 0.43291 0.44201 0.46052 0.48775 0.51152 0.52343 0.55722 0.75110 0.79526 0.96170 0.99977 RFO step: Lambda=-9.70539688D-07. 1 2 3 0.00142982 0.00000187 0.00000000 0.00000174 0.00000124 0.00000124 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.74652 1.88869 2.76503 1.87158 2.42760 2.37327 2.38682 2.83552 2.80978 2.59895 2.63285 2.66492 1.93916 2.65864 2.69736 1.93740 2.93744 2.09314 2.08601 2.93476 2.07747 2.08789 2.86223 2.60432 2.08536 2.10204 2.08223 2.09872 2.77319 2.05953 1.85728 1.92192 2.01450 2.05834 2.18342 2.16857 2.05995 2.04329 2.22637 2.02106 2.03490 2.01041 1.92438 1.84208 1.87870 1.91612 1.88927 1.95667 1.92497 1.90393 1.89951 1.89419 1.88289 2.13813 2.02910 2.11584 1.96241 2.10562 2.20945 1.97847 1.83122 1.96218 1.89234 1.90863 1.88624 1.92494 1.82619 1.95774 1.93794 1.92115 1.89401 2.10342 2.13715 2.04150 2.14700 2.16340 1.97275 2.10617 2.18862 1.98835 0.95688 3.01849 -1.21895 1.27723 -2.92069 -0.87093 -2.38975 1.76336 -0.27318 0.98622 -1.14385 3.10279 -1.19690 2.96662 0.90158 1.69120 -0.42847 -2.49351 0.07694 -3.04719 -2.80539 0.35367 -3.04664 -0.01229 -0.07160 2.96275 3.12195 -0.02698 0.14546 -3.00348 -3.09344 0.05558 0.00182 -3.13235 3.11047 -0.04119 0.01552 -3.13613 -1.69398 2.56339 0.51052 0.46049 -1.56533 2.66499 2.51332 0.48750 -1.56537 3.02072 1.00459 -1.09309 -1.12824 3.13881 1.04112 0.91659 -1.09955 3.08595 0.60891 -2.41774 -2.54911 0.70743 0.02847 -3.06078 3.04653 -0.04272 3.12695 -0.00403 -0.06420 3.08801 -0.00007 0.00002 -0.00002 -0.00005 0.00011 0.00002 0.00014 -0.00002 0.00005 -0.00031 -0.00019 0.00009 -0.00009 -0.00009 -0.00001 0.00000 0.00002 0.00003 -0.00006 -0.00005 -0.00003 0.00001 -0.00006 0.00009 -0.00001 -0.00002 0.00000 -0.00002 -0.00011 -0.00001 0.00002 -0.00005 -0.00011 0.00007 0.00004 -0.00001 0.00016 -0.00016 -0.00005 -0.00001 0.00006 0.00002 0.00003 -0.00002 -0.00004 0.00002 -0.00001 -0.00008 0.00003 -0.00001 0.00002 0.00008 -0.00003 -0.00003 -0.00015 0.00018 0.00004 -0.00004 0.00000 0.00000 0.00003 -0.00001 -0.00004 0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00005 -0.00005 0.00001 -0.00007 0.00002 0.00005 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00004 -0.00004 0.00007 -0.00001 0.00003 -0.00001 -0.00001 -0.00004 -0.00004 0.00004 -0.00003 0.00004 0.00003 -0.00005 0.00004 -0.00004 0.00000 0.00003 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00007 -0.00003 0.00001 0.00005 -0.00001 0.00000 -0.00005 -0.00003 0.00003 0.00000 0.00002 -0.00002 -0.00015 0.00003 -0.00002 -0.00003 0.00015 0.00006 0.00012 -0.00001 0.00000 -0.00023 -0.00002 -0.00005 -0.00008 -0.00001 -0.00013 -0.00003 -0.00005 -0.00001 -0.00002 -0.00007 -0.00006 -0.00003 -0.00011 0.00007 0.00003 -0.00002 0.00003 0.00000 -0.00008 -0.00003 -0.00015 -0.00009 -0.00024 -0.00019 0.00018 0.00000 0.00016 -0.00021 -0.00008 0.00002 0.00007 -0.00003 0.00001 -0.00003 -0.00006 0.00005 0.00005 -0.00029 0.00032 -0.00022 0.00010 0.00015 -0.00006 -0.00021 -0.00038 0.00058 -0.00010 -0.00010 0.00012 0.00001 0.00000 0.00004 -0.00008 -0.00003 0.00006 0.00000 -0.00010 0.00007 0.00002 -0.00001 0.00001 0.00005 -0.00007 0.00000 -0.00005 -0.00004 0.00009 0.00007 -0.00013 0.00006 -0.00176 -0.00185 -0.00176 0.00012 0.00009 0.00008 0.00019 0.00028 0.00023 0.00122 0.00131 0.00125 0.00048 0.00032 0.00034 -0.00070 -0.00086 -0.00084 -0.00091 -0.00135 0.00030 -0.00014 0.00059 -0.00018 0.00018 -0.00058 -0.00009 0.00022 0.00028 0.00059 0.00004 -0.00027 0.00013 -0.00018 -0.00003 0.00025 -0.00012 0.00016 0.00096 0.00100 0.00100 0.00091 0.00096 0.00095 0.00097 0.00102 0.00101 -0.00084 -0.00074 -0.00076 -0.00055 -0.00045 -0.00047 -0.00048 -0.00038 -0.00040 -0.00241 -0.00156 -0.00199 -0.00115 0.00014 0.00045 -0.00076 -0.00045 0.00013 -0.00016 -0.00017 -0.00046 -0.00002 0.00010 0.00002 -0.00008 0.00001 0.00001 0.00011 -0.00006 0.00023 -0.00058 -0.00047 0.00031 -0.00017 -0.00021 0.00004 0.00000 0.00004 0.00009 -0.00011 -0.00015 0.00001 0.00006 -0.00010 0.00019 -0.00001 -0.00008 -0.00003 -0.00009 -0.00034 -0.00003 0.00067 -0.00012 -0.00018 0.00086 -0.00019 -0.00012 0.00098 -0.00094 -0.00024 -0.00005 0.00033 0.00026 0.00026 -0.00006 -0.00044 0.00016 -0.00018 -0.00006 -0.00023 0.00010 -0.00004 0.00052 -0.00028 0.00007 -0.00021 0.00015 0.00047 -0.00013 -0.00037 -0.00009 0.00029 0.00008 -0.00024 0.00000 -0.00005 0.00014 -0.00007 -0.00032 0.00014 -0.00003 0.00014 0.00026 -0.00043 0.00016 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-0.00050 0.00021 -0.00012 -0.00035 0.00010 -0.00013 0.00005 0.00067 -0.00034 -0.00014 -0.00058 0.00074 0.00037 -0.00023 -0.00025 -0.00008 0.00029 0.00012 -0.00032 -0.00003 0.00001 0.00014 -0.00017 -0.00025 0.00016 -0.00004 0.00015 0.00030 -0.00049 0.00016 -0.00043 0.00003 0.00042 0.00000 -0.00008 0.00009 -0.00097 -0.00121 -0.00097 -0.00026 -0.00009 -0.00013 0.00136 0.00165 0.00170 0.00032 0.00061 0.00067 -0.00126 -0.00115 -0.00072 -0.00004 0.00007 0.00050 0.00043 -0.00083 -0.00068 -0.00194 0.00093 -0.00011 -0.00013 -0.00118 -0.00224 0.00196 -0.00138 0.00282 0.00105 -0.00320 0.00209 -0.00216 0.00064 0.00235 -0.00040 0.00132 0.00168 0.00157 0.00176 0.00180 0.00169 0.00188 0.00148 0.00137 0.00156 0.00042 0.00045 0.00018 0.00035 0.00038 0.00011 0.00035 0.00038 0.00011 -0.00048 0.00063 0.00070 0.00182 -0.00087 -0.00025 -0.00203 -0.00141 0.00169 -0.00012 0.00108 -0.00074 2.74635 1.88882 2.76503 1.87147 2.42776 2.37334 2.38705 2.83545 2.81000 2.59814 2.63236 2.66519 1.93891 2.65842 2.69727 1.93736 2.93743 2.09322 2.08588 2.93454 2.07742 2.08792 2.86203 2.60458 2.08538 2.10194 2.08223 2.09862 2.77277 2.05947 1.85780 1.92171 2.01408 2.05901 2.18341 2.16845 2.06109 2.04214 2.22605 2.02103 2.03529 2.01064 1.92465 1.84199 1.87819 1.91633 1.88914 1.95632 1.92507 1.90380 1.89956 1.89486 1.88255 2.13799 2.02851 2.11658 1.96278 2.10539 2.20920 1.97839 1.83152 1.96229 1.89202 1.90861 1.88625 1.92507 1.82602 1.95750 1.93811 1.92111 1.89416 2.10372 2.13665 2.04167 2.14658 2.16343 1.97317 2.10618 2.18854 1.98844 0.95591 3.01727 -1.21992 1.27697 -2.92079 -0.87106 -2.38839 1.76501 -0.27147 0.98654 -1.14324 3.10346 -1.19816 2.96546 0.90085 1.69116 -0.42840 -2.49301 0.07736 -3.04802 -2.80607 0.35174 -3.04571 -0.01240 -0.07173 2.96158 3.11972 -0.02502 0.14408 -3.00066 -3.09239 0.05238 0.00391 -3.13450 3.11110 -0.03884 0.01512 -3.13481 -1.69229 2.56496 0.51228 0.46230 -1.56364 2.66687 2.51480 0.48887 -1.56381 3.02115 1.00504 -1.09291 -1.12789 3.13919 1.04123 0.91694 -1.09917 3.08606 0.60843 -2.41711 -2.54841 0.70924 0.02760 -3.06103 3.04450 -0.04413 3.12863 -0.00415 -0.06312 3.08727 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000311 0.000055 0.006260 0.001430 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.391232e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 13 29 14 30 11 16 17 9 10 11 12 16 26 16 17 28 13 18 19 14 20 21 12 15 22 23 24 25 17 27 1.4534 0.9995 1.4632 0.9904 1.2846 1.2559 1.2631 1.5005 1.4869 1.3753 1.3932 1.4102 1.0262 1.4069 1.4274 1.0252 1.5544 1.1076 1.1039 1.553 1.0994 1.1049 1.5146 1.3781 1.1035 1.1124 1.1019 1.1106 1.4675 1.0899 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 13 14 9 9 10 12 12 16 16 16 17 6 6 6 13 13 18 6 6 6 14 14 20 3 3 6 7 7 11 1 1 1 9 9 22 2 2 2 10 10 24 12 12 17 4 4 7 5 5 8 1 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 29 30 10 11 11 16 26 26 17 28 28 13 18 19 18 19 19 14 20 21 20 21 21 6 12 12 11 15 15 9 22 23 22 23 23 10 24 25 24 25 25 17 27 27 7 8 8 8 15 15 106.4142 110.1181 115.4224 117.9341 125.1009 124.2501 118.0264 117.0719 127.5616 115.7982 116.5911 115.1882 110.2586 105.5431 107.6415 109.7856 108.2469 112.109 110.2927 109.0872 108.8339 108.5291 107.8817 122.5057 116.2586 121.2286 112.4377 120.6434 126.5922 113.358 104.9213 112.4244 108.4231 109.3566 108.0737 110.2908 104.633 112.1705 111.036 110.0737 108.5189 120.5168 122.4496 116.9696 123.0143 123.954 113.0303 120.6748 125.3986 113.9238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 29 29 29 30 30 30 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 16 16 26 26 12 12 26 26 17 17 28 28 16 16 28 28 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 3 3 6 6 7 7 11 11 12 12 27 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 13 13 13 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 17 17 17 9 22 23 10 24 25 13 18 19 13 18 19 14 20 21 14 20 21 3 12 3 12 11 15 11 15 4 8 4 8 4 7 4 7 5 15 5 15 1 22 23 1 22 23 1 22 23 2 24 25 2 24 25 2 24 25 7 15 7 15 17 27 17 27 5 8 5 54.8251 172.9465 -69.8407 73.18 -167.3434 -49.9004 -136.9225 101.0331 -15.652 56.5063 -65.538 177.7769 -68.5776 169.9747 51.6566 96.8983 -24.5494 -142.8675 4.4081 -174.591 -160.7369 20.264 -174.5596 -0.704 -4.1025 169.7531 178.8748 -1.546 8.3343 -172.0865 -177.2408 3.1846 0.1044 -179.4702 178.2165 -2.36 0.8894 -179.6871 -97.0576 146.8712 29.2508 26.3843 -89.6869 152.6927 144.0028 27.9315 -89.6889 173.0747 57.5586 -62.6297 -64.6435 179.8404 59.652 52.5166 -62.9995 176.8121 34.8878 -138.5262 -146.0535 40.5325 1.6314 -175.3699 174.5535 -2.4478 179.1608 -0.2309 -3.6783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.1133999999999 AuxInfo=1/0/N:9,10,13,14,15,12,17,11,16,7,8,6,1,2,5,3,4/E:(1,2)(3,4)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,15.1,16.1,17.1/rA:30OOO1O1O1NNNCCC3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s3s6;s7s11;s1s9;s2s10;s12;s4s7s8;s5s8s15;s9;s9;s10;s10;s13;s13;s14;s14;s7;s15;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.817336 0.000000 2.901294 5.766489 0.000000 8.093689 6.158508 5.247969 0.000000 7.791118 6.391867 5.672077 4.591192 0.000000 3.336474 3.706868 2.284241 5.618292 5.563145 0.000000 5.852081 4.886307 3.082694 2.296732 4.063161 3.391382 0.000000 7.632054 5.851889 4.990497 2.321581 2.269997 5.122251 2.408135 0.000000 2.436864 4.453237 2.766745 6.898170 6.977612 1.490507 4.681578 6.573315 0.000000 4.636871 2.411397 3.646892 5.685656 5.283449 1.479362 3.720012 5.001794 2.538846 0.000000 3.460864 4.646970 1.221788 4.764589 4.927464 1.384011 2.470372 4.297567 2.473154 2.526642 0.000000 4.906386 4.644388 2.382972 3.564281 3.599401 2.487457 1.395528 2.777698 3.863343 2.915410 1.523285 0.000000 1.424758 5.670158 3.123441 7.892438 7.294197 2.514098 5.601858 7.267743 1.541029 3.542425 3.148841 4.545797 0.000000 5.681897 1.426953 4.409946 5.311741 5.924319 2.490861 3.743788 5.155151 3.355840 1.543703 3.340162 3.502094 4.692316 0.000000 5.522415 5.024109 3.348497 4.072672 2.405305 3.249598 2.401924 2.444445 4.645778 3.332813 2.526304 1.354182 5.053381 4.161478 0.000000 7.219746 5.557674 4.420086 1.211073 3.583359 4.706529 1.440035 1.407853 6.067805 4.772207 3.825692 2.474860 6.952266 4.664205 2.862983 0.000000 6.962551 5.673335 4.640300 3.649911 1.208444 4.609550 2.858662 1.446945 6.051517 4.460107 3.879084 2.460214 6.511334 5.017429 1.460782 2.531738 0.000000 2.443236 5.030699 2.621466 6.827912 7.535336 2.137911 4.702881 6.844546 1.120034 3.334173 2.690090 4.136947 2.173172 3.807229 5.142379 6.136424 6.512081 0.000000 3.287158 3.992125 3.829236 7.466156 7.568471 2.134013 5.347260 7.182341 1.110602 2.573163 3.374787 4.607654 2.198835 3.145416 5.335959 6.680635 6.679995 1.788912 0.000000 5.194973 2.770794 3.924850 5.370657 4.276832 2.146727 3.531183 4.287872 3.418536 1.112539 2.732943 2.602420 4.155458 2.199109 2.586381 4.348303 3.575221 4.234008 3.599100 0.000000 4.705057 2.547242 4.384471 6.788535 6.003087 2.134661 4.828811 5.996117 2.632095 1.117121 3.383725 3.937706 3.402706 2.180789 4.187257 5.863455 5.317968 3.608703 2.319976 1.770091 0.000000 1.990951 6.094559 4.197257 8.917018 8.254806 3.405468 6.637233 8.302512 2.202531 4.207580 4.212879 5.599315 1.108034 5.278395 6.070119 7.991705 7.517631 2.764052 2.379620 4.895059 3.805288 0.000000 2.075496 5.678345 3.258442 7.797533 6.578325 2.591283 5.512627 6.857905 2.214577 3.412759 3.112131 4.282563 1.104815 4.797344 4.499613 6.754181 5.926874 3.045723 2.843949 3.748181 3.244303 1.805568 0.000000 5.521669 1.996324 4.555002 5.890813 6.938298 2.726873 4.316032 6.034950 3.123432 2.212962 3.681837 4.170103 4.595309 1.108325 5.019977 5.362975 5.971522 3.362719 2.721100 3.132323 2.603208 5.054583 4.946194 0.000000 6.117244 2.089699 4.326191 4.266519 5.471261 2.875429 2.946396 4.356246 3.959584 2.214390 3.275967 3.068482 5.306713 1.102774 3.829236 3.726302 4.484936 4.228373 3.976475 2.529583 3.112227 6.029685 5.385423 1.805338 0.000000 5.742228 5.099026 2.991568 2.516644 5.084403 3.507435 1.027047 3.327875 4.578372 4.032498 2.626410 2.113447 5.618515 3.847335 3.324697 2.115042 3.880450 4.364375 5.236470 4.110095 5.127033 6.621637 5.726813 4.165984 3.041358 0.000000 5.196022 5.279557 3.550198 5.163877 2.678880 3.289118 3.407478 3.419394 4.537178 3.367147 2.792521 2.151439 4.649103 4.514392 1.091858 3.953759 2.166102 5.198454 5.217048 2.567309 3.981436 5.604427 3.903753 5.358234 4.431911 4.251476 0.000000 8.650977 6.562613 5.994331 2.567044 2.489749 6.137057 3.339943 1.032097 7.595503 5.931794 5.328872 3.809646 8.289540 5.995851 3.384128 2.089669 2.135785 7.864144 8.178105 5.169950 6.899957 9.320023 7.851226 6.895667 5.154238 4.176739 4.273100 0.000000 0.995984 6.788045 2.068486 7.316120 7.180040 3.125148 5.123603 6.903929 2.616136 4.541125 2.859405 4.237457 2.002030 5.547962 4.910630 6.461881 6.308555 2.489253 3.648279 4.993309 4.835948 2.850864 2.405020 5.480555 5.810577 5.009129 4.696236 7.910368 0.000000 7.344789 0.980364 6.076479 5.891875 5.791515 4.121387 4.821035 5.376666 5.081533 2.735758 4.891069 4.595979 6.202592 1.999441 4.757931 5.268864 5.190577 5.713444 4.746306 2.692260 2.968399 6.701770 6.057614 2.833693 2.308652 5.197760 5.037444 5.993333 7.242489 0.000000 0.6021268 0.2803818 0.2443314 -14.08663 -14.07172 -14.06628 -10.06974 -10.04453 -10.03759 -10.00965 -9.97445 -9.96839 -9.96037 -9.95547 -9.94170 -1.02888 -1.02025 -1.00679 -0.96935 -0.93279 -0.92090 -0.89486 -0.86666 -0.75995 -0.71988 -0.69910 -0.65915 -0.62053 -0.61542 -0.60033 -0.56434 -0.54170 -0.52993 -0.51333 -0.49791 -0.47440 -0.46297 -0.45864 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17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13228 0.85956 0.94186 0.88935 1.13916 1.18406 1.14161 0.38021 0.40404 0.36541 1.13230 0.85954 0.94519 0.89033 1.14965 1.18239 1.12911 0.35035 0.43112 0.34354 1.13241 0.85927 0.96644 0.85403 1.27582 1.07998 1.06193 0.40047 0.29840 0.30655 1.13244 0.85925 0.97306 0.82746 1.23235 1.05973 1.12355 0.35537 0.34315 0.28960 1.13243 0.85923 0.97339 0.82991 1.25084 1.05525 1.10774 0.36538 0.34905 0.26887 1.15924 0.83104 0.82605 0.68525 0.95954 1.04348 1.06314 0.07819 0.21627 0.24262 1.15916 0.83109 0.82526 0.76085 0.96563 1.13430 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0.47737 0.15665 0.47158 0.15477 0.49236 0.16070 -0.9964 3.0212 1.3521 3.4567 -116.3010 -114.3959 -107.5028 -6.0729 -4.2229 0.6608 -3.5678 -1.6626 5.2304 -6.0729 -4.2229 0.6608 56.0909 -42.3550 -15.8601 44.5321 46.5264 27.5975 -30.7756 10.0560 -7.4823 45.5977 -3958.7871 -1587.0451 -845.3125 -277.9332 -83.6025 56.3343 -113.5576 -25.7539 -32.4488 -1013.2601 -943.8312 -369.1170 7.2691 16.7096 27.5899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.1133999999999 AuxInfo=1/0/N:9,10,13,14,15,12,17,11,16,7,8,6,1,2,5,3,4/E:(1,2)(3,4)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,15.1,16.1,17.1/rA:30OOO1O1O1NNNCCC3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s3s6;s7s11;s1s9;s2s10;s12;s4s7s8;s5s8s15;s9;s9;s10;s10;s13;s13;s14;s14;s7;s15;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.873350 0.000000 2.730242 5.819430 0.000000 7.506266 7.734379 4.824630 0.000000 8.065619 6.585940 5.921092 4.689793 0.000000 3.426076 3.794620 2.332507 5.961562 5.505810 0.000000 5.431702 5.905072 2.718199 2.344326 4.095811 3.628845 0.000000 7.409794 6.739135 4.843166 2.351658 2.339281 5.200648 2.349559 0.000000 2.513970 4.403591 2.780669 7.159586 6.943721 1.500492 4.844158 6.617224 0.000000 4.825543 2.475642 3.697533 6.402854 5.238184 1.486870 4.215627 5.315280 2.525425 0.000000 3.427370 4.755236 1.284629 4.752823 5.004346 1.375305 2.417870 4.249216 2.465032 2.540463 0.000000 4.829234 5.035696 2.380345 3.625849 3.649374 2.519030 1.393244 2.748671 3.879820 3.048728 1.514626 0.000000 1.453397 5.874500 2.954300 7.660679 7.423811 2.579347 5.399131 7.144488 1.554428 3.792539 3.073113 4.470888 0.000000 5.523575 1.463192 4.421338 6.832163 6.266345 2.522061 4.830924 6.072987 3.139498 1.553009 3.452151 3.983586 4.657034 0.000000 5.735377 5.109010 3.591389 4.145044 2.428218 3.150705 2.407848 2.426910 4.587771 3.222150 2.584960 1.378146 5.127695 4.371452 0.000000 6.769143 6.773611 4.077267 1.255880 3.664309 4.920307 1.410216 1.406894 6.211376 5.299907 3.770028 2.478187 6.738794 5.887258 2.889459 0.000000 7.073384 6.061673 4.766589 3.686672 1.263052 4.590266 2.834435 1.427384 6.041897 4.525687 3.911029 2.471198 6.556195 5.512162 1.467507 2.542676 0.000000 2.540468 4.617532 2.820759 7.180106 7.599969 2.151584 4.971895 6.976162 1.107641 3.127191 2.811184 4.264866 2.164879 3.264034 5.197149 6.371642 6.596937 0.000000 3.372450 3.955476 3.848033 8.002843 7.324513 2.087507 5.678466 7.266855 1.103869 2.472080 3.338598 4.603810 2.190076 2.946669 5.097638 6.997849 6.548077 1.791948 0.000000 5.534410 2.752602 3.974567 5.810812 4.219463 2.133815 3.785592 4.459159 3.458816 1.099352 2.699763 2.610710 4.567923 2.173186 2.431983 4.654836 3.583547 4.064934 3.524292 0.000000 5.061904 2.654547 4.440135 7.386440 5.674125 2.122711 5.181819 6.113291 2.717114 1.104861 3.345710 3.912773 3.806301 2.173272 3.850780 6.236531 5.144520 3.516432 2.270242 1.781910 0.000000 2.038651 6.268542 4.037167 8.758933 8.325210 3.432411 6.485724 8.190989 2.172149 4.421717 4.125873 5.516553 1.103527 5.176562 6.085954 7.826635 7.527728 2.685283 2.331831 5.292749 4.207491 0.000000 2.140818 6.085951 3.059115 7.443728 6.735894 2.649688 5.207771 6.679420 2.190835 3.791047 3.002596 4.162288 1.112350 4.957052 4.587649 6.444671 5.970281 3.047356 2.728302 4.365589 3.721133 1.793527 0.000000 5.197113 2.041967 4.600518 7.584698 7.259020 2.779592 5.517787 6.996531 2.827872 2.203280 3.847588 4.697069 4.364592 1.101866 5.228410 6.688866 6.463633 2.751395 2.467316 3.096162 2.542677 4.712106 4.877952 0.000000 5.694991 2.144945 4.184402 6.064853 6.162763 2.807771 4.243156 5.597038 3.577806 2.197551 3.322498 3.687461 5.071139 1.110592 4.279919 5.245441 5.287394 3.469287 3.678299 2.512754 3.096825 5.730024 5.405227 1.795794 0.000000 5.035479 6.261263 2.343793 2.569240 5.113410 3.780464 1.026158 3.278458 4.756786 4.592633 2.504078 2.082712 5.250688 5.050295 3.314434 2.087795 3.852585 4.684020 5.692676 4.380605 5.587189 6.336456 5.224130 5.572775 4.383119 0.000000 5.691272 4.866640 3.986549 5.232595 2.694806 3.018972 3.409616 3.410515 4.364401 2.898795 2.881451 2.167687 4.848406 4.262100 1.089855 3.977465 2.189074 5.156736 4.692247 2.148482 3.231491 5.688687 4.197509 5.074899 4.447868 4.230986 0.000000 8.398557 7.536992 5.826308 2.557275 2.536381 6.216514 3.273390 1.025226 7.640612 6.262135 5.272691 3.773888 8.154233 6.972307 3.355119 2.070241 2.097284 7.993935 8.275357 5.352725 7.035583 9.199655 7.658992 7.929273 6.467456 4.122034 4.254756 0.000000 0.999453 6.723470 1.849421 6.550940 7.466228 3.142086 4.549078 6.601980 2.629017 4.617532 2.781847 4.105202 1.982983 5.313332 5.135890 5.870834 6.401898 2.571217 3.664765 5.195539 5.052627 2.857548 2.441960 5.135358 5.313222 4.087946 5.261682 7.576622 0.000000 7.427115 0.990397 6.056591 7.332188 5.992523 4.151433 5.691567 6.220869 5.019853 2.773001 4.916924 4.892798 6.453667 2.029459 4.806360 6.381109 5.558674 5.279643 4.694203 2.645816 3.076802 6.950011 6.546984 2.876073 2.373174 6.165815 4.634014 6.936548 7.176233 0.000000 0.5466522 0.2804056 0.2242604 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42591 LenC2= 7383 LenP2D= 24274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.72D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -889.612622057932 -889.685825657397 -0.073203599465 -889.882462831121 -0.196637173724 -888.737124507313 1.145338323807 -889.963391781472 -1.226267274159 -890.048121775101 -0.084729993629 -890.059023136778 -0.010901361677 -890.060428557133 -0.001405420356 -890.060579935640 -0.000151378506 -890.060592215679 -0.000012280040 -890.060595023665 -0.000002807985 -890.060602217729 -0.000007194064 -890.060601466917 0.000000750812 -890.060602630296 -0.000001163378 -890.060602664085 -0.000000033790 -890.060602683114 -0.000000019028 -890.060602684113 -0.000000001000 -890.060602684203 -0.000000000090 -890.060602684216 -0.000000000013 -890.060602684231 -0.000000000015 -890.060602684 20 8.868192722381e+02 -4.587538411827e+03 1.558321684766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.92005237e-01 1.18863592e+00 5.31944620e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003920828 -0.023824684 -0.018893925 -0.000599872 0.023106547 0.014673978 -0.022597408 -0.053530296 -0.050599973 0.040422802 0.026681861 -0.048476657 0.030361827 -0.028787272 0.068707821 0.002062774 0.003482316 0.007434492 0.005555886 -0.009686825 0.013654421 -0.018199225 0.001449407 -0.009925273 0.001901440 0.006901770 -0.004164912 -0.000752453 -0.002898078 0.002140005 0.017161351 0.048476126 0.044825278 -0.011543970 0.011114496 -0.014699065 -0.010632115 0.000806537 0.000452416 -0.007949896 -0.001972504 -0.002850892 0.006753687 -0.009803278 0.017928812 -0.034006548 -0.017658341 0.032991277 -0.014122307 0.026456175 -0.059060051 -0.000166809 -0.002171227 0.008788928 0.007166410 -0.002026636 0.001195618 -0.002560670 0.002178620 -0.005444718 0.003404960 -0.000068212 -0.008417668 0.004467322 0.003731509 0.003133372 0.003032346 0.006450341 0.006655519 0.001662098 -0.007332887 -0.001114024 0.001459915 -0.005213060 -0.005008550 0.004754112 0.000071291 0.002757338 -0.001961409 0.000790805 -0.001653281 -0.006716908 -0.000419696 -0.000335131 -0.000556826 0.003404987 0.000543473 0.006120314 0.000290208 0.004761373 0.068707821 0.019172190 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -890.083543643541 -890.083851081513 -0.000307437972 -890.083842401320 0.000008680194 -890.083853367795 -0.000010966476 -890.083960004889 -0.000106637094 -890.083958975237 0.000001029652 -890.083960387261 -0.000001412023 -890.083960431498 -0.000000044238 -890.083960489887 -0.000000058389 -890.083960491149 -0.000000001262 -890.083960491298 -0.000000000149 -890.083960491315 -0.000000000017 -890.083960491338 -0.000000000023 -890.083960491 13 8.861638068170e+02 -4.549776076949e+03 1.539721459676e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794864 -18.787215 -18.770939 -18.767045 -18.744713 -14.087839 -14.086231 -14.072530 -10.070961 -10.055482 -10.041672 -10.019125 -9.982958 -9.976705 -9.966730 -9.958721 -9.953207 -1.010853 -0.999235 -0.976440 -0.962753 -0.922315 -0.917835 -0.902317 -0.870115 -0.763897 -0.726897 -0.707874 -0.668659 -0.631408 -0.620932 -0.604685 -0.565651 -0.541694 -0.530623 -0.514879 -0.500336 -0.472115 -0.468258 -0.458357 -0.449064 -0.438109 -0.422867 -0.421289 -0.413953 -0.398586 -0.394772 -0.384931 -0.380529 -0.377644 -0.373894 -0.365208 -0.360162 -0.337496 -0.312039 -0.291279 -0.266097 -0.264840 -0.261837 -0.254752 -0.246110 -0.240494 -0.233574 -0.214618 -0.128089 -0.061053 -0.051509 -0.001610 0.032532 0.036953 0.046309 0.051819 0.063032 0.067469 0.069949 0.079848 0.087529 0.097899 0.109620 0.118512 0.121362 0.123650 0.127518 0.133827 0.146073 0.153666 0.160512 0.180225 0.182396 0.187575 0.187957 0.205664 0.215995 0.217897 0.231796 0.250684 0.255501 0.258552 0.266234 0.271048 0.281913 0.288515 0.296468 0.305108 0.314008 0.321318 0.328076 0.336409 0.341103 0.349127 0.353603 0.374532 0.387309 0.392652 0.402763 0.405533 0.418401 0.437127 0.445958 0.454749 0.466691 0.484110 0.487135 0.514721 0.525890 0.555097 0.564907 0.598990 0.617469 0.626759 0.633330 0.645282 0.670177 0.695100 0.706335 0.719750 0.725998 0.743932 0.758475 0.760791 0.772382 0.793743 0.804956 0.806430 0.826875 0.841293 0.843262 0.846331 0.867142 0.874902 0.882556 0.923657 0.945433 0.949880 0.958025 0.966153 0.992351 1.009856 1.025607 1.043753 1.063403 1.083691 1.095845 1.122340 1.130597 1.150151 1.185556 1.205287 1.243902 1.303737 1.320175 1.324898 1.396728 1.456826 1.602302 1.615915 1.647162 1.672796 1.677183 22.264769 22.369355 22.436662 22.450866 22.483602 22.540323 22.566508 22.593732 22.658539 31.413954 31.449863 31.471086 41.443979 41.507268 41.508467 41.515596 41.533292 29.118948 29.117469 29.117559 29.117401 29.118416 22.046409 22.043653 22.043854 15.958975 15.956507 15.957746 15.955202 15.959753 15.957102 15.957702 15.959908 15.952829 2.245415 2.407849 2.565851 2.536436 2.315490 2.428323 2.120479 2.206333 1.795369 1.629631 1.689424 1.664862 1.896299 1.690061 1.588798 1.467120 1.637987 1.610265 1.420504 1.330698 1.412057 1.775527 1.589063 1.306287 1.404904 1.437732 1.518237 1.402002 2.138535 1.909795 1.827540 1.642050 2.152115 1.502720 1.374035 1.474593 1.669566 2.012796 2.053020 2.225299 2.180728 2.368036 2.363569 2.072416 1.987350 2.454940 2.240365 1.952992 2.232840 2.207835 1.582546 2.099330 1.600045 1.346241 1.495035 1.440172 1.586426 1.500698 1.694697 1.698352 1.920660 1.602566 1.929317 1.959386 1.586275 1.471324 1.467856 1.509840 1.879331 1.656991 2.079493 1.526236 1.458461 1.743584 1.951984 1.587137 1.517696 1.817768 1.293818 1.670377 1.601146 1.679290 1.599789 1.714098 1.875770 2.159343 1.599313 1.560532 1.733660 2.180858 2.052948 2.018930 1.920330 2.147272 2.165436 2.588903 2.112489 2.025814 2.777797 2.200548 2.034816 2.994970 1.951730 2.518417 1.880958 2.218847 3.006994 2.962784 2.337464 2.363567 2.253034 2.366717 2.329206 2.387676 2.366267 2.480706 2.458006 2.573021 2.462091 2.641706 2.613849 2.670353 2.609272 2.722105 2.775037 2.923055 2.821553 2.873459 2.755039 2.753086 2.808683 2.814138 2.780270 2.872094 2.806702 2.777300 2.981695 2.874324 2.848021 2.814704 2.742954 2.917982 2.862126 2.723049 2.695785 2.726456 2.702669 2.691457 2.812276 2.864342 2.880272 2.801729 3.036345 2.884604 3.227696 3.957296 3.990195 4.713537 5.101067 5.200583 4.960509 5.042861 57.407634 57.399777 57.408526 57.404225 57.407254 57.387568 57.379664 57.384173 57.393627 80.075454 80.074947 80.071593 105.851966 105.849702 105.847863 105.844657 105.843446 8.861638068170D+02 PT3425.200S 2018-01-19T01:53:29.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H -0.437542 -0.413523 -0.235302 -0.195954 -0.192103 -0.104823 -0.446977 -0.412980 -0.404349 -0.419165 0.096852 0.310689 -0.308003 -0.325744 -0.421021 0.139245 0.181678 0.268556 0.221227 0.251160 0.253354 0.225653 0.198644 0.228024 0.214994 0.359317 0.281517 0.365983 0.373648 0.346943 0.00000 -14.08784 -14.08623 -14.07253 -10.07096 -10.05548 -10.04167 -10.01913 -9.98296 -9.97671 -9.96673 -9.95872 -9.95321 -1.01085 -0.99924 -0.97644 -0.96275 -0.92231 -0.91783 -0.90232 -0.87012 -0.76390 -0.72690 -0.70787 -0.66866 -0.63141 -0.62093 -0.60468 -0.56565 -0.54169 -0.53062 -0.51488 -0.50034 -0.47212 -0.46826 -0.45836 -0.44906 -0.43811 -0.42287 -0.42129 -0.41395 -0.39859 -0.39477 -0.38493 -0.38053 -0.37764 -0.37389 -0.36521 -0.36016 -0.33750 -0.31204 -0.29128 -0.26610 -0.26484 -0.26184 -0.25475 -0.24611 -0.24049 -0.23357 -0.21462 -0.12809 -0.06105 -0.05151 -0.00161 0.03253 0.03695 0.04631 0.05182 0.06303 0.06747 0.06995 0.07985 0.08753 0.09790 0.10962 0.11851 0.12136 0.12365 0.12752 0.13383 0.14607 0.15367 0.16051 0.18023 0.18240 0.18757 0.18796 0.20566 0.21600 0.21790 0.23180 0.25068 0.25550 0.25855 0.26623 0.27105 0.28191 0.28852 0.29647 0.30511 0.31401 0.32132 0.32808 0.33641 0.34110 0.34913 0.35360 0.37453 0.38731 0.39265 0.40276 0.40553 0.41840 0.43713 0.44596 0.45475 0.46669 0.48411 0.48713 0.51472 0.52589 0.55510 0.56491 0.59899 0.61747 0.62676 0.63333 0.64528 0.67018 0.69510 0.70634 0.71975 0.72600 0.74393 0.75848 0.76079 0.77238 0.79374 0.80496 0.80643 0.82688 0.84129 0.84326 0.84633 0.86714 0.87490 0.88256 0.92366 0.94543 0.94988 0.95802 0.96615 0.99235 1.00986 1.02561 1.04375 1.06340 1.08369 1.09584 1.12234 1.13060 1.15015 1.18556 1.20529 1.24390 1.30374 1.32017 1.32490 1.39673 1.45683 1.60230 1.61591 1.64716 1.67280 1.67718 22.26477 22.36935 22.43666 22.45087 22.48360 22.54032 22.56651 22.59373 22.65854 31.41395 31.44986 31.47109 41.44398 41.50727 41.50847 41.51560 41.53329 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13233 0.85951 0.94505 0.90125 1.14471 1.29338 1.00764 0.36404 0.51256 0.27868 1.13237 0.85948 0.94910 0.90566 1.07023 1.18115 1.18156 0.28491 0.43853 0.41904 1.13248 0.85925 0.96255 0.89346 1.27400 1.08162 1.02915 0.44859 0.36116 0.28602 1.13254 0.85917 0.97701 0.85046 1.21341 1.06055 1.10294 0.36707 0.38451 0.28032 1.13254 0.85915 0.97735 0.85611 1.25108 1.02128 1.09644 0.38760 0.37286 0.27733 1.15925 0.83100 0.82488 0.71091 0.95776 1.03872 1.06142 0.07714 0.25208 0.20751 1.15912 0.83112 0.82692 0.74815 0.97671 1.15136 1.00213 0.10333 0.44405 0.17559 1.15921 0.83107 0.83416 0.72132 1.00478 1.14559 0.96375 0.23401 0.46432 0.03245 1.17436 0.81418 0.73853 0.63063 0.73499 0.92649 0.96676 0.04797 0.12106 0.21695 1.17434 0.81415 0.73682 0.65062 0.96618 0.80625 0.86387 0.23273 0.04158 0.14409 1.17446 0.81406 0.78606 0.25971 0.89263 0.80068 0.81601 0.06247 0.12179 0.08400 1.17441 0.81396 0.76786 0.34230 0.88558 0.78780 0.88900 -0.04889 0.20377 -0.10977 1.17440 0.81426 0.74160 0.61245 0.96180 0.84677 0.77658 0.21733 0.10332 0.07318 1.17442 0.81427 0.74552 0.60096 0.96942 0.78285 0.82885 0.23979 0.05225 0.09586 1.17427 0.81409 0.74541 0.55453 0.89898 0.82195 0.93294 0.06930 0.25197 0.11702 1.17445 0.81441 0.79249 0.13552 0.84987 0.78884 0.86757 0.18398 0.15562 0.10070 1.17454 0.81411 0.79287 0.22218 0.90637 0.75327 0.83100 0.12262 0.16466 0.04212 0.50589 0.22588 0.51465 0.27167 0.51520 0.23603 0.51047 0.23526 0.51526 0.25877 0.51177 0.29429 0.51732 0.24655 0.51282 0.28340 0.47490 0.14608 0.50787 0.21336 0.48111 0.14973 0.46734 0.15888 0.48789 0.16470 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H -0.439150 -0.422027 -0.328261 -0.227958 -0.231741 -0.120686 -0.418484 -0.390662 -0.371903 -0.430630 0.188132 0.293961 -0.321704 -0.304193 -0.380443 0.136548 0.176270 0.268227 0.213676 0.248773 0.254272 0.225977 0.193940 0.236134 0.203786 0.379020 0.278771 0.369163 0.373785 0.347409 0.00000 -5.81402365e-01 1.35861972e+00 8.05418782e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4778 3.4533 2.0472 4.2778 -118.1695 -108.5821 -116.2460 -1.4032 -7.6694 -5.6401 -3.8370 5.7504 -1.9134 -1.4032 -7.6694 -5.6401 21.0313 -26.1649 -7.3837 54.5895 41.1413 42.7553 -40.5977 12.7477 -8.2606 34.9550 -3966.7732 -1583.7472 -1146.6195 60.9513 -147.4734 335.9986 -325.9832 -2.7461 -253.3587 -987.1466 -1113.7655 -442.6542 -175.7854 39.1700 137.6955 0 -890.0839605 4.908E-9 1.184E-4 -2.852711,4.2753126,-1.4226016,-1.043208,-5.7020385,-4.1932616 C01 [X(C9H13N3O5)] -0.5814024 1.3586197 0.8054188 @ 0.000017090 0.000030006 0.000087193 0.000025885 0.000036734 -0.000015282 0.000025929 0.000005449 -0.000145463 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-0.000031450 230.1133999999999 AuxInfo=1/0/N:9,10,13,14,15,12,17,11,16,7,8,6,1,2,5,3,4/E:(1,2)(3,4)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,15.1,16.1,17.1/rA:30OOO1O1O1NNNCCC3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s3s6;s7s11;s1s9;s2s10;s12;s4s7s8;s5s8s15;s9;s9;s10;s10;s13;s13;s14;s14;s7;s15;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000241842 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H13N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.1133999999999 0 1 AuxInfo=1/0/N:9,10,13,14,15,12,17,11,16,7,8,6,1,2,5,3,4/E:(1,2)(3,4)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,15.1,16.1,17.1/rA:30OOO1O1O1NNNCCC3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s3s6;s7s11;s1s9;s2s10;s12;s4s7s8;s5s8s15;s9;s9;s10;s10;s13;s13;s14;s14;s7;s15;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13150.inp" -scrdir="/scratch/" chk=000241842-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000241842 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000546 0.000137 0.055972 0.016037 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.664590e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1233.8068655094 196 460 196 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.1133999999999 AuxInfo=1/0/N:9,10,13,14,15,12,17,11,16,7,8,6,1,2,5,3,4/E:(1,2)(3,4)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,15.1,16.1,17.1/rA:30OOO1O1O1NNNCCC3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s3s6;s7s11;s1s9;s2s10;s12;s4s7s8;s5s8s15;s9;s9;s10;s10;s13;s13;s14;s14;s7;s15;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.873350 0.000000 2.730242 5.819429 0.000000 7.506266 7.734379 4.824630 0.000000 8.065619 6.585940 5.921093 4.689793 0.000000 3.426076 3.794619 2.332508 5.961563 5.505810 0.000000 5.431702 5.905072 2.718200 2.344326 4.095811 3.628846 0.000000 7.409794 6.739135 4.843167 2.351657 2.339282 5.200648 2.349559 0.000000 2.513970 4.403590 2.780668 7.159586 6.943721 1.500492 4.844158 6.617225 0.000000 4.825543 2.475642 3.697532 6.402854 5.238184 1.486869 4.215626 5.315280 2.525425 0.000000 3.427370 4.755235 1.284630 4.752824 5.004346 1.375305 2.417870 4.249216 2.465033 2.540463 0.000000 4.829234 5.035696 2.380346 3.625849 3.649375 2.519031 1.393244 2.748671 3.879820 3.048727 1.514626 0.000000 1.453397 5.874499 2.954300 7.660679 7.423811 2.579347 5.399131 7.144488 1.554428 3.792539 3.073112 4.470887 0.000000 5.523575 1.463192 4.421338 6.832163 6.266345 2.522061 4.830923 6.072987 3.139497 1.553009 3.452151 3.983586 4.657034 0.000000 5.735377 5.109009 3.591389 4.145044 2.428218 3.150705 2.407848 2.426910 4.587771 3.222149 2.584959 1.378146 5.127695 4.371452 0.000000 6.769143 6.773610 4.077267 1.255880 3.664309 4.920307 1.410216 1.406893 6.211376 5.299906 3.770028 2.478187 6.738794 5.887257 2.889459 0.000000 7.073384 6.061672 4.766590 3.686672 1.263053 4.590265 2.834434 1.427384 6.041897 4.525686 3.911029 2.471198 6.556194 5.512161 1.467507 2.542675 0.000000 2.540468 4.617531 2.820759 7.180106 7.599969 2.151583 4.971895 6.976162 1.107640 3.127190 2.811184 4.264865 2.164879 3.264033 5.197148 6.371642 6.596936 0.000000 3.372449 3.955476 3.848032 8.002843 7.324513 2.087506 5.678466 7.266855 1.103869 2.472080 3.338597 4.603810 2.190076 2.946669 5.097637 6.997849 6.548077 1.791947 0.000000 5.534410 2.752601 3.974567 5.810813 4.219463 2.133815 3.785592 4.459160 3.458816 1.099352 2.699763 2.610711 4.567923 2.173185 2.431983 4.654836 3.583547 4.064933 3.524292 0.000000 5.061904 2.654547 4.440135 7.386441 5.674126 2.122710 5.181819 6.113291 2.717114 1.104862 3.345709 3.912773 3.806300 2.173272 3.850779 6.236531 5.144521 3.516431 2.270242 1.781910 0.000000 2.038651 6.268542 4.037167 8.758934 8.325210 3.432412 6.485725 8.190989 2.172150 4.421717 4.125873 5.516553 1.103528 5.176563 6.085955 7.826636 7.527728 2.685284 2.331831 5.292750 4.207491 0.000000 2.140818 6.085951 3.059115 7.443729 6.735894 2.649688 5.207772 6.679420 2.190836 3.791047 3.002597 4.162288 1.112350 4.957053 4.587649 6.444671 5.970281 3.047357 2.728303 4.365590 3.721133 1.793527 0.000000 5.197113 2.041967 4.600518 7.584698 7.259020 2.779592 5.517787 6.996531 2.827872 2.203280 3.847588 4.697069 4.364592 1.101866 5.228410 6.688866 6.463633 2.751395 2.467315 3.096162 2.542677 4.712107 4.877952 0.000000 5.694991 2.144945 4.184402 6.064854 6.162763 2.807771 4.243156 5.597038 3.577805 2.197551 3.322498 3.687462 5.071138 1.110592 4.279919 5.245442 5.287394 3.469286 3.678299 2.512754 3.096826 5.730025 5.405227 1.795794 0.000000 5.035479 6.261262 2.343794 2.569240 5.113410 3.780465 1.026158 3.278457 4.756786 4.592632 2.504078 2.082712 5.250688 5.050295 3.314434 2.087794 3.852584 4.684020 5.692676 4.380605 5.587189 6.336457 5.224131 5.572775 4.383119 0.000000 5.691272 4.866639 3.986550 5.232596 2.694806 3.018971 3.409616 3.410516 4.364401 2.898794 2.881450 2.167688 4.848406 4.262099 1.089856 3.977466 2.189075 5.156736 4.692246 2.148481 3.231491 5.688687 4.197510 5.074898 4.447868 4.230986 0.000000 8.398557 7.536992 5.826309 2.557275 2.536380 6.216514 3.273391 1.025226 7.640612 6.262134 5.272692 3.773888 8.154233 6.972307 3.355119 2.070242 2.097284 7.993935 8.275356 5.352725 7.035583 9.199655 7.658993 7.929273 6.467456 4.122034 4.254756 0.000000 0.999453 6.723470 1.849421 6.550940 7.466228 3.142086 4.549079 6.601980 2.629018 4.617531 2.781847 4.105202 1.982983 5.313332 5.135890 5.870834 6.401898 2.571218 3.664765 5.195539 5.052627 2.857548 2.441960 5.135358 5.313222 4.087946 5.261683 7.576623 0.000000 7.427115 0.990397 6.056591 7.332188 5.992523 4.151432 5.691567 6.220869 5.019853 2.773001 4.916924 4.892798 6.453666 2.029458 4.806359 6.381108 5.558674 5.279642 4.694202 2.645815 3.076802 6.950011 6.546984 2.876072 2.373173 6.165814 4.634013 6.936547 7.176232 0.000000 C9H13N3O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.1133999999999 AuxInfo=1/0/N:9,10,13,14,15,12,17,11,16,7,8,6,1,2,5,3,4/E:(1,2)(3,4)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,15.1,16.1,17.1/rA:30OOO1O1O1NNNCCC3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s3s6;s7s11;s1s9;s2s10;s12;s4s7s8;s5s8s15;s9;s9;s10;s10;s13;s13;s14;s14;s7;s15;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5466523 0.2804056 0.2242604 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42591 LenC2= 7383 LenP2D= 24274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.72D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -889.632513785644 -889.616970017160 0.015543768484 -889.863123405948 -0.246153388788 -887.127016553944 2.736106852004 -889.838502726936 -2.711486172992 -889.953920570843 -0.115417843907 -890.058901344709 -0.104980773866 -890.081992765509 -0.023091420800 -890.082879949343 -0.000887183834 -890.083897924833 -0.001017975490 -890.083949288822 -0.000051363990 -890.083966788332 -0.000017499509 -890.083970302086 -0.000003513755 -890.083944805723 0.000025496363 -890.083943868811 0.000000936912 -890.083945063155 -0.000001194344 -890.083945046810 0.000000016345 -890.083945080480 -0.000000033670 -890.083945083098 -0.000000002618 -890.083945083167 -0.000000000069 -890.083945083161 0.000000000006 -890.083945083173 -0.000000000012 -890.083945083 22 8.861639153401e+02 -4.549776469416e+03 1.539721743483e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202022. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.08D-15 1.08D-09 XBig12= 2.70D+02 9.30D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.08D-15 1.08D-09 XBig12= 1.44D+02 1.87D+00. 90 vectors produced by pass 2 Test12= 9.08D-15 1.08D-09 XBig12= 4.89D-01 1.13D-01. 90 vectors produced by pass 3 Test12= 9.08D-15 1.08D-09 XBig12= 4.87D-04 2.95D-03. 68 vectors produced by pass 4 Test12= 9.08D-15 1.08D-09 XBig12= 1.09D-07 3.50D-05. 9 vectors produced by pass 5 Test12= 9.08D-15 1.08D-09 XBig12= 6.15D-12 2.91D-07. 2 vectors produced by pass 6 Test12= 9.08D-15 1.08D-09 XBig12= 1.07D-15 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 439 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.686 3.248 132.296 -0.761 25.576 114.943 272.897 9.651 268.934 10.373 108.982 249.326 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1790.200S 2018-01-19T02:01:06.000+01:00 -18.79486 -18.78723 -18.77094 -18.76704 -18.74471 -14.08784 -14.08623 -14.07253 -10.07096 -10.05548 -10.04166 -10.01911 -9.98295 -9.97670 -9.96673 -9.95871 -9.95319 -1.01085 -0.99924 -0.97644 -0.96275 -0.92231 -0.91783 -0.90232 -0.87012 -0.76389 -0.72689 -0.70787 -0.66866 -0.63141 -0.62093 -0.60468 -0.56565 -0.54169 -0.53062 -0.51488 -0.50033 -0.47211 -0.46826 -0.45835 -0.44906 -0.43810 -0.42286 -0.42128 -0.41395 -0.39858 -0.39477 -0.38493 -0.38053 -0.37764 -0.37389 -0.36521 -0.36016 -0.33750 -0.31204 -0.29128 -0.26610 -0.26484 -0.26184 -0.25475 -0.24611 -0.24049 -0.23357 -0.21461 -0.12808 -0.06105 -0.05151 -0.00161 0.03253 0.03696 0.04631 0.05182 0.06305 0.06747 0.06995 0.07986 0.08754 0.09792 0.10962 0.11852 0.12137 0.12366 0.12753 0.13383 0.14608 0.15367 0.16052 0.18024 0.18241 0.18761 0.18796 0.20566 0.21615 0.21797 0.23182 0.25069 0.25556 0.25858 0.26625 0.27105 0.28193 0.28853 0.29648 0.30512 0.31406 0.32133 0.32809 0.33642 0.34111 0.34913 0.35362 0.37457 0.38732 0.39266 0.40279 0.40553 0.41841 0.43714 0.44597 0.45478 0.46671 0.48412 0.48715 0.51473 0.52591 0.55509 0.56491 0.59896 0.61747 0.62675 0.63333 0.64528 0.67017 0.69509 0.70633 0.71977 0.72601 0.74394 0.75850 0.76079 0.77237 0.79377 0.80497 0.80643 0.82688 0.84131 0.84327 0.84634 0.86715 0.87492 0.88256 0.92367 0.94544 0.94988 0.95804 0.96616 0.99237 1.00987 1.02562 1.04376 1.06340 1.08371 1.09584 1.12234 1.13060 1.15016 1.18557 1.20530 1.24391 1.30376 1.32018 1.32488 1.39673 1.45685 1.60231 1.61592 1.64718 1.67280 1.67717 22.26477 22.36935 22.43666 22.45087 22.48360 22.54033 22.56651 22.59373 22.65855 31.41395 31.44986 31.47109 41.44398 41.50727 41.50846 41.51559 41.53330 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H -0.439161 -0.422031 -0.328329 -0.227975 -0.231746 -0.120890 -0.418489 -0.390779 -0.371742 -0.430629 0.188379 0.293928 -0.321700 -0.304125 -0.380508 0.136680 0.176325 0.268178 0.213652 0.248758 0.254269 0.225965 0.193930 0.236105 0.203765 0.379021 0.278775 0.369177 0.373788 0.347409 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O N N N C C C C C C C C C -0.065373 -0.074622 -0.328329 -0.227975 -0.231746 -0.120890 -0.039468 -0.021602 0.110088 0.072399 0.188379 0.293928 0.098194 0.135745 -0.101733 0.136680 0.176325 0.00000 -8.38115593e-01 1.45253862e+00 -1.40591696e-01 1.72686476e+02 3.24824134e+00 1.32295935e+02 -7.60942712e-01 2.55763666e+01 1.14942867e+02 -5.9593 -0.0009 -0.0008 -0.0007 4.9977 6.5504 24.1098 38.5552 50.2737 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.0028 38.5411 50.2381 70.2750 76.0315 98.4219 137.7052 153.8259 165.6636 167.2456 194.0521 233.1521 248.6698 289.8355 309.6807 329.7703 348.8406 379.7524 418.7443 441.1725 477.6258 508.9880 537.2253 550.6337 616.3617 653.7603 670.1342 680.1734 691.7398 728.4175 749.5410 775.9286 781.3351 814.6976 844.0032 866.1349 904.0856 969.2061 976.2139 981.2369 1018.7339 1024.3447 1027.3202 1048.7908 1063.8902 1111.0780 1147.4768 1181.6996 1201.3365 1207.6639 1273.1356 1276.4031 1296.6617 1312.5104 1331.9939 1346.4939 1347.1889 1362.6122 1370.6356 1384.8438 1407.8648 1413.4424 1447.4517 1461.6905 1467.1635 1471.2435 1483.3659 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